2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane

C11H12ClNO3S — CID 106494838

IUPAC2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
SMILESO=[N+]([O-])c1c(Cl)cccc1SCC1CCCO1
InChIInChI=1S/C11H12ClNO3S/c12-9-4-1-5-10(11(9)13(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2
InChIKeyKKVRDXIFUCQCTI-UHFFFAOYSA-N
MW273.74 g/mol
LogP3.52
Rot. Bonds4

About 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane

2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane (PubChem CID 106494838) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane.

Molecular Properties

Compound Name2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
PubChem CID106494838
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane
SMILESO=[N+]([O-])c1c(Cl)cccc1SCC1CCCO1
InChIInChI=1S/C11H12ClNO3S/c12-9-4-1-5-10(11(9)13(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2
InChIKeyKKVRDXIFUCQCTI-UHFFFAOYSA-N
XLogP3.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
2-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458787
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669
[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanol
CID 106496659
2-bromo-6-(oxolan-2-ylmethylsulfanyl)benzonitrile
CID 106494363
8-(oxolan-2-ylmethylsulfanyl)quinoline
CID 5128598
[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963
(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
2-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 1467914
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733478

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane?
The IUPAC name of 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane (CID 106494838) is 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane.
What is the SMILES notation for 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane?
The canonical SMILES for 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane is O=[N+]([O-])c1c(Cl)cccc1SCC1CCCO1.
What is the InChIKey of 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane?
The InChIKey is KKVRDXIFUCQCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c12-9-4-1-5-10(11(9)13(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2.
What are the key properties of 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane?
2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane has a molecular weight of 273.74 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-nitrophenyl)sulfanylmethyl]oxolane is sourced from PubChem (CID 106494838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).